CID 5351391

Nsc643174

Structural Information

Molecular Formula
C18H16O3
SMILES
COC1=C(C=C(C=C1)/C=C/2\CC3=CC=CC=C3C2=O)OC
InChI
InChI=1S/C18H16O3/c1-20-16-8-7-12(10-17(16)21-2)9-14-11-13-5-3-4-6-15(13)18(14)19/h3-10H,11H2,1-2H3/b14-9+
InChIKey
FJGZVPFZRZDBNC-NTEUORMPSA-N
Compound name
(2E)-2-[(3,4-dimethoxyphenyl)methylidene]-3H-inden-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

9
References

5
Patents

280.10995 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 281.11723 163.5
[M+Na]+ 303.09917 172.8
[M-H]- 279.10267 171.8
[M+NH4]+ 298.14377 182.7
[M+K]+ 319.07311 168.2
[M+H-H2O]+ 263.10721 156.7
[M+HCOO]- 325.10815 186.7
[M+CH3COO]- 339.12380 200.3
[M+Na-2H]- 301.08462 166.2
[M]+ 280.10940 166.5
[M]- 280.11050 166.5
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe